MMsINC Database Search


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MMsINC code: MMs00817417

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

Oc1c(O)c(O)ccc1C(c1c2c(n(c1)C)cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C25H22N2O3/c1-26-13-18(15-7-3-5-9-20(15)26)23(17-11-12-22(28)25(30)24(17)29)19-14-27(2)21-10-6-4-8-16(19)21/h3-14,23,28-30H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.053 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -4.11224	SlogP: 5.6854	Reactive groups: 0

Topological Properties
Globularity: 0.485456	Sterimol/B1: 2.28002	Sterimol/B2: 4.15098	Sterimol/B3: 7.68937
Sterimol/B4: 8.45285	Sterimol/L: 13.7269

Surface and Volume Properties
Accessible surface: 658.721	Positive charged surface: 417.651	Negative charged surface: 230.854	Volume: 384.625
Hydrophobic surface: 521.344	Hydrophilic surface: 137.377

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.